利用分子动力学模拟不同硝化水平的硝化纤维素的真实结构,Physical Chemistry Chemical Physics

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利用分子动力学模拟不同硝化水平的硝化纤维素的真实结构
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-12-26 , DOI: 10.1039/d2cp05550c
Catriona Gibbon ₁ , Poppy Di Pietro ₂ , Mark Storr ₂ , Duncan Broughton ₂ , Chris-Kriton Skylaris ₁

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硝化纤维素是纤维素的活性衍生物，是最常见的天然材料之一。纤维素的硝化会降低结构的稳定性，这意味着对其结构和反应的了解较少。虽然纤维素通常以完全结晶的形式存在，但硝化纤维素更常见的是准结晶或无定形。我们提出了一个基于分子动力学模拟的协议，用于创建逼真的硝化纤维素结构，特别关注正在创建的系统的结晶度。我们还将详细分析用于量化此处创建的结构的结晶度的几何和动力学参数，硝化水平从 0–14.14 wt% 氮含量变化。副晶纤维素不是使用此处设计的方案创建的，尽管发现硝化纤维素系统硝化得越多，结构越倾向于准结晶。这是由于存在的氢键数量减少，以及推动链分开并削弱结构链之间相互作用的官能团大小的增加。创建的结构代表了现实系统，将来可以用来进一步了解硝化纤维素的长期储存。

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Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels

Nitrocellulose is a reactive derivative of cellulose, one of the most commonly occurring natural materials. Nitration of cellulose decreases the stability of the structure, meaning less is understood about its structure and reactions. Although cellulose is often found in fully crystalline forms, nitrocellulose is more commonly paracrystalline, or amorphous. We present a protocol based on molecular dynamics simulations for creating realistic structures of nitrocellulose, particularly focusing on the crystallinity of the systems being created. We will also provide a detailed analysis of the geometric and dynamical parameters used to quantify the degree of crystallinity for the structures created here, with nitration levels varying from 0–14.14 wt% nitrogen content. Paracrystalline cellulose was not created using the protocol designed here, although it was found that the more nitrated a nitrocellulose system, the more the structure tends to paracrystallinity. This is due to a decrease in the number of hydrogen bonds present, and an increase in the size of the functional groups pushing the chains apart and weakening the interactions between the chains of the structure. The structures created are representative of realistic systems, which in the future will be able to be used to build further understanding of long-term storage of nitrocellulose.

更新日期：2022-12-26

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